MMsINC Database Search


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MMsINC code: MMs03183078

Type: Neutral
Formula: C₂₁H₃₀N₄O₂

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(CCC)C(=O)NCC

InChI:

InChI=1/C21H30N4O2/c1-4-13-24(21(27)22-5-2)17-20(26)25(15-18-10-7-6-8-11-18)16-19-12-9-14-23(19)3/h6-12,14H,4-5,13,15-17H2,1-3H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6402 kcal/mol

Physical Properties
Molecular Weight: 370.497 g/mol	logS: -2.44706	SlogP: 3.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0753584	Sterimol/B1: 2.89419	Sterimol/B2: 3.51124	Sterimol/B3: 4.08593
Sterimol/B4: 10.3985	Sterimol/L: 14.5841

Surface and Volume Properties
Accessible surface: 669.213	Positive charged surface: 444.76	Negative charged surface: 224.453	Volume: 385.75
Hydrophobic surface: 540.184	Hydrophilic surface: 129.029

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.