MMsINC Database Search


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MMsINC code: MMs01009324

Type: Neutral
Formula: C₂₅H₃₅N₃O₃

SMILES:

O1C2(CCCCC2)C(C(=O)NCCN2CCN(CC2)c2cccc(C)c2C)=C(C)C1=O

InChI:

InChI=1/C25H35N3O3/c1-18-8-7-9-21(19(18)2)28-16-14-27(15-17-28)13-12-26-23(29)22-20(3)24(30)31-25(22)10-5-4-6-11-25/h7-9H,4-6,10-17H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.982 kcal/mol

Physical Properties
Molecular Weight: 425.573 g/mol	logS: -4.72649	SlogP: 3.11784	Reactive groups: 0

Topological Properties
Globularity: 0.0511878	Sterimol/B1: 2.60998	Sterimol/B2: 4.74164	Sterimol/B3: 4.99678
Sterimol/B4: 6.30288	Sterimol/L: 20.8923

Surface and Volume Properties
Accessible surface: 732.457	Positive charged surface: 523.004	Negative charged surface: 209.453	Volume: 430.625
Hydrophobic surface: 641.485	Hydrophilic surface: 90.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01009325
CHEMDIV-ZINC06746402