MMsINC Database Search


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MMsINC code: MMs01158979

Type: Neutral
Formula: C₂₄H₃₆N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CCC)C(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C24H36N4O2/c1-7-13-27(24(30)25-23-19(4)10-8-11-20(23)5)17-22(29)28(15-18(2)3)16-21-12-9-14-26(21)6/h8-12,14,18H,7,13,15-17H2,1-6H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0378 kcal/mol

Physical Properties
Molecular Weight: 412.578 g/mol	logS: -3.2275	SlogP: 5.19624	Reactive groups: 0

Topological Properties
Globularity: 0.17717	Sterimol/B1: 2.40252	Sterimol/B2: 2.49069	Sterimol/B3: 6.41627
Sterimol/B4: 11.4459	Sterimol/L: 15.6457

Surface and Volume Properties
Accessible surface: 727.23	Positive charged surface: 485.28	Negative charged surface: 241.95	Volume: 437.125
Hydrophobic surface: 616.187	Hydrophilic surface: 111.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.