MMsINC Database Search


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MMsINC code: MMs01178456

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(N(Cc1nc2c(cc1)cccc2)CCCC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C24H23N3O/c1-2-3-16-27(17-20-14-12-18-8-4-6-10-21(18)25-20)24(28)23-15-13-19-9-5-7-11-22(19)26-23/h4-15H,2-3,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.179 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.72004	SlogP: 5.4919	Reactive groups: 0

Topological Properties
Globularity: 0.133499	Sterimol/B1: 2.21291	Sterimol/B2: 3.60382	Sterimol/B3: 5.14151
Sterimol/B4: 9.24904	Sterimol/L: 17.0721

Surface and Volume Properties
Accessible surface: 635.445	Positive charged surface: 375.981	Negative charged surface: 248.622	Volume: 373.375
Hydrophobic surface: 561.016	Hydrophilic surface: 74.429

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.