MMsINC Database Search


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MMsINC code: MMs01770342

Type: Neutral
Formula: C₂₄H₂₆N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C24H26N6/c1-18-3-7-20(8-4-18)16-30-24-22(15-27-30)23(25-17-26-24)29-13-11-28(12-14-29)21-9-5-19(2)6-10-21/h3-10,15,17H,11-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.76 kcal/mol

Physical Properties
Molecular Weight: 398.514 g/mol	logS: -6.05397	SlogP: 4.08444	Reactive groups: 0

Topological Properties
Globularity: 0.0683025	Sterimol/B1: 2.45733	Sterimol/B2: 2.62677	Sterimol/B3: 6.4128
Sterimol/B4: 7.16347	Sterimol/L: 21.7954

Surface and Volume Properties
Accessible surface: 701.25	Positive charged surface: 491.81	Negative charged surface: 205.151	Volume: 398.25
Hydrophobic surface: 608.389	Hydrophilic surface: 92.861

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.