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MMsINC code: MMs02331185

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(N)C(CCN1CCCC1C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-17-9-8-15-23(17)16-14-21(20(22)24,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,17H,8-9,14-16H2,1H3,(H2,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.875 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.19474	SlogP: 3.3324	Reactive groups: 0

Topological Properties
Globularity: 0.139017	Sterimol/B1: 3.77363	Sterimol/B2: 4.29132	Sterimol/B3: 5.00474
Sterimol/B4: 6.34769	Sterimol/L: 14.2419

Surface and Volume Properties
Accessible surface: 563.588	Positive charged surface: 368.515	Negative charged surface: 195.073	Volume: 334.625
Hydrophobic surface: 475.865	Hydrophilic surface: 87.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02331186
NCID-ZINC01701693